2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H28FN7S — CID 155277845

About 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 155277845) has the molecular formula C27H28FN7S and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 155277845
• Molecular Formula: C27H28FN7S
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(C)cc(N3CCC3C3CNC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C27H28FN7S/c1-4-21-26(33(3)27-31-25(24(13-29)36-27)17-5-7-19(28)8-6-17)23-12-20(11-16(2)35(23)32-21)34-10-9-22(34)18-14-30-15-18/h5-8,11-12,18,22,30H,4,9-10,14-15H2,1-3H3
• InChIKey: RGMKMRMBBYGSSD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 72.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 155277845) is 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCC3C3CNC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is RGMKMRMBBYGSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7S/c1-4-21-26(33(3)27-31-25(24(13-29)36-27)17-5-7-19(28)8-6-17)23-12-20(11-16(2)35(23)32-21)34-10-9-22(34)18-14-30-15-18/h5-8,11-12,18,22,30H,4,9-10,14-15H2,1-3H3.

What are the key properties of 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 501.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(azetidin-3-yl)azetidin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155277845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).